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Artículo
Desarrollo de líneas experimentales para su aplicación en los Trabajos de Fin de Grado en Química
(Universitat de València: Centre de Formació i Qualitat "Manuel Sanchis Guarner", 2012)
Desde el punto de vista académico, los Trabajos Fin de Grado en Ciencias Químicas se presentan como proyectos experimentales relacionados con problemas reales, orientados a progresar en conocimientos y fortalecer competencias ...
Artículo
Communication: Improving the density functional theoryU description of CeO 2 by including the contribution of the O 2p electrons
(American Institute of Physics Publising LLC, 2012)
Density functional theory (DFT) based approaches within the local-density approximation or generalized gradient approximation frameworks fail to predict the correct electron localization in strongly correlated systems due ...
Artículo
Microscopic origins of the ferromagnetic exchange coupling in oxoverdazyl-based Cu(II) complex
(American Institute of Physics Publising LLC, 2010)
The exchange channels governing the experimentally reported coupling constant Jexpt=6 cm−1 value in the verdazyl-ligand based Cu II complex Cu hfac 2 imvdz are inspected using wave function-based difference dedicated ...
Tesis Doctoral
Transferencia electrónica fotoinducida en condiciones de geometría restringida
(2012-04-13)
Esta tesis se encuadra dentro de un proyecto titulado ”Estudios sobre la reactividad química en condiciones de geometría restringida”. Se pretende, de acuerdo con el título y la temática del proyecto, estudiar cómo ...
Artículo
Improving the activity of gold nanoparticles for the water-gas shift reaction using TiO2–Y2O3: an example of catalyst design
(The Royal Society of Chemistry, 2018)
In the last ten years, there has been an acceleration in the pace at which new catalysts for the watergas shift reaction are designed and synthesized. Pt-based catalysts remain the best solution when only activity is ...
Artículo
Hybrid Perovskite, CH3NH3PbI3, for Solar Applications: An Experimental and Theoretical Analysis of Substitution in A and B Sites
(Hindawi, 2017)
The effect of the incorporation of into the CH3 sites of the tetragonal perovskite CH3NH3PbI3 is analysed. Also, how it affects the introduction of Cd2+ cations into Pb2+ sites for a perovskite with 25 at.% of is addressed. ...
Artículo
Metal-Metal Interactions in Trinuclear Copper(II) Complexes [Cu3(RCOO)4(H2TEA)2] and Binuclear [Cu2(RCOO)2(H2TEA)2]. Syntheses and Combined Structural, Magnetic, High-Field Electron Paramagnetic Resonance, and Theoretical Studies
(American Chemical Society, 2015)
The trinuclear [Cu3(RCOO)4(H2TEA)2] copper(II) complexes, where RCOO- = 2-furoate (1), 2-methoxybenzoate (2), and 3-methoxybenzoate (3, 4), as well as dimeric species [Cu2(H2TEA)2(RCOO)2]·2H2O, have been prepared by adding ...
Artículo
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin-orbit coupling effects
(Springer Verlag, 2017)
We present in this work density functional theory calculations of the structural and electronic properties of (PbS)n nanoparticles with n=4-32. Particular care has been taken on the correct description of their electronic ...
Tesis Doctoral
Propiedades espectroscópicas y fotofísicas de la Alfacarbolina. (9H-pirido[2,3-b]indol)
(2010)
El objetivo fundamental de esta Tesis es realizar un estudio detallado de las propiedades espectrales y fotofísicas de la AC a fin de comprobar si este substrato muestra también las mismas pautas de comportamiento que la ...
Artículo
Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential
(ACS, 2017-10-20)
Permanent geological repositories lined with bentonite, a montmorillonite-containing clay, is one of the options considered for the storage of high-level radioactive waste. If the fuel rods were dissolved by a water ...